N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide

C25H30F5N7O3 — CID 157031935

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157031935) has the molecular formula C25H30F5N7O3 and a molecular weight of 571.55 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 157031935
• Molecular Formula: C25H30F5N7O3
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H30F5N7O3/c1-14(2)37-18(6-10-31-37)23(40)35-21(15-3-7-24(26,27)8-4-15)17-13-36-19(33-17)11-16(12-32-36)22(39)34-20(38)5-9-25(28,29)30/h6,10-15,21-22,39H,3-5,7-9H2,1-2H3,(H,34,38)(H,35,40)/t21-,22+/m0/s1
• InChIKey: MFLLEVPXOUOZCP-FCHUYYIVSA-N
• XLogP: 4.25
• TPSA: 126.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157031935) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is MFLLEVPXOUOZCP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H30F5N7O3/c1-14(2)37-18(6-10-31-37)23(40)35-21(15-3-7-24(26,27)8-4-15)17-13-36-19(33-17)11-16(12-32-36)22(39)34-20(38)5-9-25(28,29)30/h6,10-15,21-22,39H,3-5,7-9H2,1-2H3,(H,34,38)(H,35,40)/t21-,22+/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 571.55 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157031935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).